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comparison pm_asephonons.xml @ 4:b47a2fd2b10f draft default tip

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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_asephonons commit 389608650050596b28bc0c055de9f98c513a6f65
author muon-spectroscopy-computational-project
date Thu, 18 Jul 2024 09:07:17 +0000
parents fd28cbdb134e
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3:fd28cbdb134e 4:b47a2fd2b10f
1 <tool id="pm_asephonons" name="PyMuonSuite Phonons" version="@PYMUONSUITE_VERSION@+galaxy@WRAPPER_VERSION@" python_template_version="3.5" profile="22.05" license="MIT"> 1 <tool id="pm_asephonons" name="PyMuonSuite Phonons" version="@PYMUONSUITE_VERSION@+galaxy@WRAPPER_VERSION@" python_template_version="3.5" profile="22.05" license="MIT">
2 <description>calculate phonons using ASE and DFTB+</description> 2 <description>calculate phonons using ASE and DFTB+</description>
3 <macros> 3 <macros>
4 <!-- version of this tool wrapper (integer) --> 4 <!-- version of this tool wrapper (integer) -->
5 <token name="@WRAPPER_VERSION@">0</token> 5 <token name="@WRAPPER_VERSION@">1</token>
6 <import>muon_macros.xml</import> 6 <import>muon_macros.xml</import>
7 </macros> 7 </macros>
8 <creator> 8 <creator>
9 <person givenName="Jyothish" familyName="Thomas" identifier="https://orcid.org/0000-0003-4724-6924"/> 9 <person givenName="Jyothish" familyName="Thomas" identifier="https://orcid.org/0000-0003-4724-6924"/>
10 <person givenName="Eli" familyName="Chadwick" url="https://github.com/elichad" identifier="https://orcid.org/0000-0002-0035-6475"/> 10 <person givenName="Eli" familyName="Chadwick" url="https://github.com/elichad" identifier="https://orcid.org/0000-0002-0035-6475"/>
61 <param name="structure" type="data" format="cell, cif, extxyz, xyz" label="Structure file" help="The structure to generate the phonon report from. Accepted file types: CELL, CIF, XYZ (standard or extended)."/> 61 <param name="structure" type="data" format="cell, cif, extxyz, xyz" label="Structure file" help="The structure to generate the phonon report from. Accepted file types: CELL, CIF, XYZ (standard or extended)."/>
62 </when> 62 </when>
63 </conditional> 63 </conditional>
64 </inputs> 64 </inputs>
65 <outputs> 65 <outputs>
66 <data label="phonons outputs of $pbc.structure.name" name="phonon_outputs" format="zip" from_work_dir="out_zip.zip"/> 66 <data label="phonons outputs on ${on_string}" name="phonon_outputs" format="zip" from_work_dir="out_zip.zip"/>
67 <data label="phonon report for $pbc.structure.name" name="phonon_report" format="txt" from_work_dir="phonon_report.txt"/> 67 <data label="phonon report on ${on_string}" name="phonon_report" format="txt" from_work_dir="phonon_report.txt"/>
68 </outputs> 68 </outputs>
69 <tests> 69 <tests>
70 <test expect_num_outputs="2"> 70 <test expect_num_outputs="2">
71 <param name="name" value="Si"/> 71 <param name="name" value="Si"/>
72 <param name="dftb_set" value="pbc-0-3"/> 72 <param name="dftb_set" value="pbc-0-3"/>